9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate

C47H90NO12P — CID 176659118

About 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate

9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate (PubChem CID 176659118) has the molecular formula C47H90NO12P and a molecular weight of 892.21 g/mol. Its IUPAC name is 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate.

Molecular Properties

• Compound Name: 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate
• PubChem CID: 176659118
• Molecular Formula: C47H90NO12P
• Molecular Weight: 892.21 g/mol
• Exact Mass: 891.62
• IUPAC Name: 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate
• SMILES: CCCCCCCCOC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H90NO12P/c1-4-7-10-13-17-24-31-42(32-25-18-14-11-8-5-2)59-46(51)35-29-22-21-27-34-45(50)56-40-43(41-58-61(53,54)57-39-37-48)60-47(52)36-28-20-16-19-26-33-44(49)55-38-30-23-15-12-9-6-3/h42-43H,4-41,48H2,1-3H3,(H,53,54)
• InChIKey: JUXHDMXNFUJZGX-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 186.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.21
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate?

The IUPAC name of 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate (CID 176659118) is 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate.

What is the SMILES notation for 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate?

The canonical SMILES for 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate is CCCCCCCCOC(=O)CCCCCCCC(=O)OC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate?

The InChIKey is JUXHDMXNFUJZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90NO12P/c1-4-7-10-13-17-24-31-42(32-25-18-14-11-8-5-2)59-46(51)35-29-22-21-27-34-45(50)56-40-43(41-58-61(53,54)57-39-37-48)60-47(52)36-28-20-16-19-26-33-44(49)55-38-30-23-15-12-9-6-3/h42-43H,4-41,48H2,1-3H3,(H,53,54).

What are the key properties of 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate?

9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate has a molecular weight of 892.21 g/mol, XLogP of 11.92, 46 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate is sourced from PubChem (CID 176659118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).